Gaussian 09 GINC-KIMIK2066 CBGUSER 000146762 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1835999999999 0 1 AuxInfo=1/0/N:16,15,12,14,7,9,11,8,10,13,6,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:32SOO1O1NNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s5;s8s10;s8;s2s10;s12s13;s1;s6;s7;s7;s9;s9;s11;s12;s5;s14;s6;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23449.inp" -scrdir="/scratch/" chk=000146762.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 16 3 4 5 15 13 32 10 23 9 16 25 8 9 17 18 11 12 19 20 11 13 21 14 22 14 24 26 27 28 29 30 31 1.4512 1.4495 1.7213 1.7788 1.3629 0.9725 1.4295 1.029 1.4589 1.4557 1.0196 1.4914 1.5353 1.0983 1.0984 1.3949 1.3949 1.0975 1.0978 1.3949 1.395 1.0877 1.3948 1.0868 1.3949 1.0867 1.0924 1.0911 1.0915 1.0949 1.0944 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 4 4 5 13 1 1 10 9 9 16 8 8 8 9 9 17 7 7 11 6 6 6 7 7 19 5 5 11 8 8 10 8 8 14 2 2 10 12 12 13 1 1 1 26 26 27 6 6 6 29 29 30 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 5 15 5 15 15 32 10 23 23 16 25 25 9 17 18 17 18 18 11 12 12 7 19 20 19 20 20 11 13 13 10 21 21 14 22 22 10 14 14 13 24 24 26 27 28 27 28 28 29 30 31 30 31 31 120.5506 108.3721 106.8565 110.9902 107.87 100.1917 109.0608 118.1392 115.0508 113.6476 110.8656 109.5653 109.3303 112.1067 109.7262 109.4786 109.8963 109.9577 105.4605 120.0142 119.9799 120.0059 111.5719 109.6849 109.8992 109.1616 109.1824 107.2371 119.3228 120.6855 119.9916 120.002 119.7659 120.2281 119.9938 120.71 119.2961 120.8267 119.174 119.9993 120.0073 119.2068 120.7858 107.855 109.3589 109.0626 109.5644 109.6945 111.2375 111.5906 109.4342 111.2613 107.8548 109.1119 107.4417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 4 4 15 15 3 3 3 4 4 4 5 5 5 32 32 1 1 23 23 16 16 16 25 25 25 9 9 9 25 25 25 9 9 17 17 18 18 8 8 8 17 17 17 18 18 18 7 7 12 12 7 7 11 11 5 5 13 13 5 5 11 11 8 8 22 22 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 5 5 15 15 15 15 15 15 15 15 15 13 13 10 10 10 10 9 9 9 9 9 9 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 10 23 10 23 10 23 26 27 28 26 27 28 26 27 28 10 14 11 13 11 13 7 19 20 7 19 20 29 30 31 29 30 31 11 12 11 12 11 12 6 19 20 6 19 20 6 19 20 10 21 10 21 14 22 14 22 8 21 8 21 2 14 2 14 13 24 13 24 12 24 12 24 -169.1251 52.1042 -34.6107 -173.3814 79.1497 -59.621 63.1104 -177.8068 -55.9616 -67.8647 51.218 173.0632 176.0083 -64.909 56.9362 179.8686 -0.1642 70.6483 -109.3498 -150.0299 29.9721 178.0846 -60.8306 56.828 57.326 178.4107 -63.9306 -61.3552 179.3509 60.7734 59.5426 -59.7514 -178.3288 -89.9997 89.9374 32.4033 -147.6596 147.6939 -32.3689 -178.8922 59.7188 -57.2198 58.8015 -62.5875 -179.5261 -56.8588 -178.2478 64.8135 179.9313 -0.7945 -0.0059 179.2684 -179.931 -0.0765 0.0061 179.8606 -179.994 0.7351 0.004 -179.2669 -0.0376 179.9956 179.9644 -0.0025 -0.0046 179.9659 -179.8611 0.1094 -179.9647 0.0653 0.0028 -179.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 169 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7806 LenP2D= 25017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.93D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00246 0.00306 0.00492 0.00912 0.00954 0.01160 0.01638 0.01689 0.01923 0.02153 0.02156 0.02157 0.02165 0.02168 0.02201 0.02213 0.02235 0.02306 0.04204 0.04455 0.05540 0.05567 0.06588 0.06689 0.07004 0.07626 0.08173 0.08728 0.09152 0.09333 0.10869 0.11938 0.12680 0.12749 0.12971 0.13484 0.15307 0.15910 0.15972 0.15985 0.16002 0.16006 0.16022 0.16057 0.16120 0.16414 0.18363 0.21222 0.21960 0.22074 0.22449 0.23067 0.23605 0.24424 0.24878 0.25062 0.25337 0.25874 0.26659 0.29080 0.33547 0.33876 0.33893 0.33988 0.34046 0.34247 0.34290 0.34425 0.34613 0.34659 0.34775 0.35126 0.35179 0.35270 0.37219 0.37797 0.42045 0.42414 0.42819 0.43683 0.44748 0.46241 0.46543 0.46905 0.48006 0.52051 0.52877 0.61671 0.93632 RFO step: Lambda=-3.27441546D-08. 1 2 3 0.00207580 0.00000261 0.00000000 0.00000224 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.06507 3.06530 3.68968 3.64445 2.66669 1.86716 2.68062 1.96121 2.78639 2.78643 1.94415 2.87265 2.92944 2.08925 2.09471 2.67446 2.68189 2.09300 2.11840 2.67921 2.70031 2.06903 2.67326 2.07140 2.66038 2.07437 2.07652 2.07569 2.07547 2.11321 2.08721 2.08945 2.13477 1.83993 1.89042 1.86074 1.86210 1.85975 1.94399 2.00584 1.80800 1.97829 2.00352 1.95003 1.95850 1.95822 1.93760 1.91921 1.87368 1.90383 1.86848 2.09808 2.11853 2.06648 1.93031 1.88606 1.97845 1.90241 1.90509 1.85891 2.09617 2.11151 2.07523 2.11822 2.10868 2.05624 2.11801 2.08486 2.08030 2.01578 2.16460 2.10280 2.08484 2.09684 2.10143 1.83823 1.85614 1.85408 1.96236 1.96879 1.97162 1.99886 1.91397 1.90866 1.88706 1.87492 1.87629 2.94278 0.77522 -1.04752 3.06811 0.93629 -1.23127 1.22646 -2.97068 -0.86598 -1.10179 0.98426 3.08896 -3.08466 -0.99862 1.10608 -3.04541 0.08977 1.26524 -1.90184 -2.94325 0.17286 -3.04600 -0.96494 1.09106 0.98175 3.06282 -1.16436 -1.00566 -3.13042 1.09938 1.24556 -0.87920 -2.93258 -1.33986 1.78666 0.75670 -2.39996 2.82114 -0.33551 3.10086 1.02970 -0.99416 0.96754 -1.10362 -3.12748 -1.05137 -3.12253 1.13680 3.10188 -0.04878 -0.02509 3.10743 -3.10858 0.03937 0.01821 -3.11702 3.11701 -0.01577 0.00038 -3.13241 0.05121 -3.08421 -3.11557 0.03220 0.01358 -3.14015 -3.13435 -0.00489 3.10928 -0.02015 -0.03903 3.11473 0.00001 -0.00005 0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00006 -0.00096 -0.00004 -0.00001 0.00003 0.00007 -0.00002 -0.00006 -0.00005 -0.00004 -0.00007 0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00011 0.00005 0.00010 -0.00010 -0.00001 0.00009 0.00002 0.00019 0.00012 0.00006 0.00010 0.00012 0.00010 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00006 -0.00007 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00016 0.00012 0.00004 0.00001 0.00010 -0.00010 0.00006 -0.00001 -0.00005 0.00004 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00004 -0.00013 0.00011 0.00006 0.00002 -0.00009 -0.00001 -0.00002 0.00006 -0.00003 -0.00002 0.00001 -0.00074 -0.00101 -0.00091 -0.00118 -0.00092 -0.00119 -0.00202 -0.00199 -0.00211 -0.00194 -0.00192 -0.00204 -0.00187 -0.00184 -0.00196 -0.00009 -0.00021 0.00035 0.00049 0.00069 0.00084 0.00041 0.00044 0.00040 0.00007 0.00010 0.00006 0.00054 0.00060 0.00055 0.00089 0.00095 0.00091 -0.00156 -0.00171 -0.00159 -0.00174 -0.00153 -0.00168 0.00010 0.00007 0.00008 0.00013 0.00010 0.00011 0.00009 0.00006 0.00008 -0.00024 -0.00016 -0.00009 -0.00001 0.00030 0.00022 0.00015 0.00008 0.00005 -0.00003 -0.00009 -0.00017 -0.00003 0.00008 0.00011 0.00023 -0.00002 -0.00005 0.00005 0.00003 -0.00005 -0.00002 -0.00017 -0.00015 0.00004 -0.00001 0.00029 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00005 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00006 -0.00001 -0.00004 0.00005 0.00001 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-0.00013 -0.00020 0.00003 -0.00004 -0.00008 0.00004 -0.00067 -0.00003 0.00002 0.00002 0.00006 0.00000 -0.00010 -0.00007 -0.00004 -0.00006 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00005 0.00004 0.00006 -0.00005 0.00001 -0.00001 -0.00006 0.00016 0.00001 0.00015 0.00011 0.00014 0.00012 -0.00013 0.00007 0.00008 0.00002 -0.00009 0.00005 0.00006 0.00002 -0.00009 0.00004 0.00002 0.00001 -0.00004 -0.00004 0.00000 -0.00016 0.00016 0.00000 0.00005 0.00011 -0.00016 0.00006 -0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00011 0.00009 0.00007 0.00010 -0.00017 -0.00002 0.00001 0.00007 -0.00004 -0.00002 0.00001 -0.00137 -0.00167 -0.00144 -0.00174 -0.00145 -0.00175 -0.00278 -0.00274 -0.00295 -0.00276 -0.00272 -0.00293 -0.00270 -0.00267 -0.00287 0.00010 0.00014 0.00089 0.00107 0.00115 0.00133 0.00041 0.00040 0.00042 0.00001 0.00000 0.00002 0.00056 0.00062 0.00057 0.00097 0.00103 0.00098 -0.00232 -0.00257 -0.00233 -0.00259 -0.00218 -0.00244 0.00029 0.00027 0.00031 0.00027 0.00025 0.00029 0.00025 0.00023 0.00027 -0.00015 -0.00033 0.00010 -0.00008 0.00028 0.00038 0.00003 0.00013 -0.00007 0.00011 -0.00024 -0.00006 0.00012 0.00009 0.00030 0.00026 -0.00001 0.00003 -0.00011 -0.00006 -0.00017 -0.00022 -0.00013 -0.00018 3.06499 3.06535 3.68901 3.64442 2.66671 1.86718 2.68067 1.96121 2.78629 2.78636 1.94411 2.87259 2.92949 2.08923 2.09471 2.67446 2.68189 2.09300 2.11841 2.67926 2.70025 2.06904 2.67324 2.07142 2.66040 2.07436 2.07650 2.07569 2.07548 2.11323 2.08721 2.08946 2.13472 1.83997 1.89048 1.86069 1.86211 1.85974 1.94393 2.00601 1.80802 1.97845 2.00363 1.95017 1.95862 1.95809 1.93767 1.91930 1.87370 1.90374 1.86853 2.09814 2.11855 2.06639 1.93035 1.88608 1.97847 1.90237 1.90505 1.85891 2.09601 2.11167 2.07523 2.11827 2.10879 2.05609 2.11807 2.08484 2.08026 2.01578 2.16462 2.10277 2.08484 2.09683 2.10145 1.83825 1.85602 1.85418 1.96244 1.96890 1.97145 1.99884 1.91398 1.90873 1.88702 1.87490 1.87630 2.94141 0.77355 -1.04895 3.06637 0.93484 -1.23302 1.22368 -2.97342 -0.86893 -1.10455 0.98154 3.08603 -3.08737 -1.00129 1.10321 -3.04531 0.08991 1.26613 -1.90077 -2.94210 0.17419 -3.04559 -0.96454 1.09148 0.98177 3.06282 -1.16434 -1.00510 -3.12980 1.09995 1.24653 -0.87816 -2.93160 -1.34218 1.78409 0.75436 -2.40255 2.81897 -0.33795 3.10115 1.02997 -0.99384 0.96781 -1.10337 -3.12719 -1.05112 -3.12230 1.13708 3.10173 -0.04912 -0.02499 3.10735 -3.10830 0.03975 0.01824 -3.11690 3.11694 -0.01566 0.00013 -3.13247 0.05133 -3.08413 -3.11527 0.03246 0.01357 -3.14011 -3.13446 -0.00496 3.10910 -0.02037 -0.03917 3.11455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.006968 0.002076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.319655e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 15 16 16 16 3 4 5 15 13 32 10 23 9 16 25 8 9 17 18 11 12 19 20 11 13 21 14 22 14 24 26 27 28 29 30 31 1.622 1.6221 1.9525 1.9286 1.4112 0.9881 1.4185 1.0378 1.4745 1.4745 1.0288 1.5201 1.5502 1.1056 1.1085 1.4153 1.4192 1.1076 1.121 1.4178 1.4289 1.0949 1.4146 1.0961 1.4078 1.0977 1.0988 1.0984 1.0983 1.1183 1.1045 1.1057 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 3 3 3 4 4 5 13 1 1 10 9 9 16 8 8 8 9 9 17 7 7 11 6 6 6 7 7 19 5 5 11 8 8 10 8 8 14 2 2 10 12 12 13 1 1 1 26 26 27 6 6 6 29 29 30 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 4 5 15 5 15 15 32 10 23 23 16 25 25 9 17 18 17 18 18 11 12 12 7 19 20 19 20 20 11 13 13 10 21 21 14 22 22 10 14 14 13 24 24 26 27 28 27 28 28 29 30 31 30 31 31 122.3133 105.42 108.3131 106.6127 106.6907 106.556 111.3823 114.9263 103.591 113.3479 114.7931 111.7286 112.2138 112.1975 111.0161 109.9629 107.3541 109.0813 107.056 120.211 121.383 118.4005 110.5986 108.0633 113.3569 108.9999 109.1535 106.5075 120.1016 120.9805 118.9022 121.3653 120.8186 117.8141 121.3529 119.4536 119.1925 115.4954 124.0223 120.4813 119.4527 120.1403 120.4033 105.3231 106.3487 106.2311 112.4351 112.8035 112.9656 114.5265 109.6624 109.3583 108.1204 107.4252 107.5038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 4 4 15 15 3 3 3 4 4 4 5 5 5 32 32 1 1 23 23 16 16 16 25 25 25 9 9 9 25 25 25 9 9 17 17 18 18 8 8 8 17 17 17 18 18 18 7 7 12 12 7 7 11 11 5 5 13 13 5 5 11 11 8 8 22 22 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 5 5 5 5 5 5 15 15 15 15 15 15 15 15 15 13 13 10 10 10 10 9 9 9 9 9 9 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 10 23 10 23 10 23 26 27 28 26 27 28 26 27 28 10 14 11 13 11 13 7 19 20 7 19 20 29 30 31 29 30 31 11 12 11 12 11 12 6 19 20 6 19 20 6 19 20 10 21 10 21 14 22 14 22 8 21 8 21 2 14 2 14 13 24 13 24 12 24 12 168.6088 44.4168 -60.0183 175.7897 53.6457 -70.5463 70.271 -170.2073 -49.6169 -63.1276 56.3941 176.9844 -176.7383 -57.2166 63.3738 -174.4892 5.1433 72.4928 -108.9673 -168.6356 9.9042 -174.5231 -55.2869 62.5134 56.2504 175.4866 -66.7131 -57.6202 -179.3601 62.99 71.3655 -50.3744 -168.0243 -76.7685 102.3684 43.3555 -137.5077 161.6396 -19.2235 177.666 58.9973 -56.961 55.4357 -63.233 -179.1913 -60.239 -178.9077 65.134 177.7248 -2.795 -1.4376 178.0427 -178.1085 2.2556 1.0435 -178.5923 178.5916 -0.9038 0.0215 -179.4738 2.9342 -176.7124 -178.5088 1.8447 0.7782 -179.9171 -179.585 -0.2803 178.1484 -1.1544 -2.2365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:16,15,12,14,7,9,11,8,10,13,6,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:32SOO1O1NNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s5;s8s10;s8;s2s10;s12s13;s1;s6;s7;s7;s9;s9;s11;s12;s5;s14;s6;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.971194 0.000000 1.451176 4.945096 0.000000 1.449506 4.743480 2.519004 0.000000 1.721341 2.823517 2.577515 2.617557 0.000000 7.156700 7.807804 8.315094 6.035396 6.934194 0.000000 5.627440 5.643942 6.814590 4.896997 4.937294 2.476377 0.000000 4.608534 4.152516 5.863918 4.166981 3.717708 3.798832 1.491440 0.000000 5.903386 6.381444 7.150113 4.875948 5.628518 1.458913 1.535256 2.510939 0.000000 2.706899 2.398339 3.877396 3.017947 1.429467 5.923918 3.782051 2.416063 4.560520 0.000000 3.333448 3.666758 4.509507 3.054289 2.437670 4.622027 2.500268 1.394875 3.337365 1.394925 0.000000 5.251908 3.653724 6.567814 5.017927 4.219342 4.607339 2.499835 1.394875 3.336355 2.789942 2.416066 0.000000 3.697464 1.362878 4.876999 4.113869 2.454533 6.472181 4.281174 2.789735 5.062065 1.395010 2.416053 2.416052 0.000000 4.878305 2.378341 6.151002 4.995854 3.728784 5.912336 3.781615 2.415883 4.559643 2.416107 2.789722 1.394834 1.394879 0.000000 1.778848 3.536143 2.601406 2.616831 2.685313 7.994160 6.496095 5.304241 6.633354 3.341963 4.284415 5.543330 3.709693 4.851912 0.000000 7.761510 8.662332 8.927042 6.500881 7.806650 1.455703 3.772482 4.910423 2.400074 6.862842 5.647416 5.615641 7.383874 6.836598 8.455158 0.000000 5.626460 6.106157 6.648631 4.897823 4.947505 2.726847 1.098272 2.129868 2.170451 4.007612 2.640468 3.344933 4.765842 4.502925 6.757054 4.089212 0.000000 6.598084 6.096058 7.788203 5.952405 5.746172 2.713057 1.098377 2.126813 2.171311 4.500120 3.342994 2.635375 4.761573 4.002424 7.386397 4.061044 1.748079 0.000000 5.155404 6.255454 6.360346 3.988777 5.158243 2.100385 2.160468 2.752300 1.097498 4.294816 3.123951 3.751985 4.994751 4.771021 5.946281 2.656451 2.510966 3.071629 0.000000 6.187169 6.217446 7.533628 5.218574 5.914040 2.103321 2.160984 2.733341 1.097835 4.739173 3.724760 3.107049 4.964048 4.270645 6.629342 2.628079 3.071626 2.527208 1.767431 0.000000 3.231628 4.551919 4.218226 2.741934 2.660316 4.502968 2.703341 2.152935 3.405796 2.157898 1.087674 3.400140 3.403299 3.877342 4.543268 5.508772 2.442914 3.669055 2.988887 4.050792 0.000000 6.300239 4.523056 7.636064 5.973713 5.306133 4.488555 2.718778 2.162235 3.413584 3.876704 3.405685 1.086823 3.396143 2.147164 6.521035 5.458841 3.686953 2.457989 4.082179 2.988182 4.303624 0.000000 2.349829 2.519141 2.832621 3.516953 1.028961 7.862860 5.750819 4.448429 6.539781 2.069322 3.275815 4.732720 2.625260 3.993718 2.897097 8.770689 5.779348 6.464714 6.134256 6.767825 3.595957 5.800812 0.000000 5.747723 2.627993 6.998721 5.942051 4.614145 6.658312 4.644724 3.395326 5.354548 3.406174 3.876382 2.146131 2.162963 1.086735 5.465862 7.522554 5.440594 4.692722 5.654267 4.904690 4.963979 2.456930 4.721390 0.000000 7.870765 8.093608 9.058052 6.842344 7.469989 1.019643 2.659485 4.041301 2.040691 6.349771 5.068579 4.647706 6.751918 6.019021 8.662863 2.035040 2.999070 2.462028 2.947024 2.417320 5.077040 4.316158 8.341474 6.663047 0.000000 2.355713 4.584046 2.850967 2.906858 3.648943 8.471252 7.220141 6.138886 7.171518 4.340382 5.136574 6.437752 4.753658 5.822308 1.092440 8.775372 7.466149 8.160190 6.380735 7.157808 5.271331 7.377443 3.896679 6.414994 9.211677 0.000000 2.375202 3.112889 3.522252 2.804957 2.903340 7.418926 5.953896 4.736702 6.017536 3.062731 3.947830 4.804606 3.166631 4.108416 1.091109 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2.183016 2.179693 1.097707 5.492754 7.952362 5.516452 4.766598 5.884608 5.182851 5.020678 2.500459 4.695052 0.000000 7.827548 8.285852 9.372863 6.754693 7.484904 1.028799 2.691040 4.124721 2.087040 6.418981 5.090152 4.862545 6.894713 6.236721 8.075711 2.092762 2.943984 2.502202 2.977113 2.546351 5.054113 4.606035 8.406610 6.941236 0.000000 2.459034 4.909596 3.136491 3.042520 4.035917 7.673994 6.825368 5.896220 6.423861 4.437923 5.001714 6.263950 4.919524 5.844303 1.098849 7.801997 7.259485 7.737173 5.633587 6.195644 5.076580 7.155586 4.243734 6.492097 8.471412 0.000000 2.473536 3.596373 3.772087 3.003625 3.206935 6.520411 5.357465 4.296906 5.137068 3.063366 3.613310 4.491373 3.329812 4.079292 1.098405 6.889026 5.938867 6.168800 4.558028 4.813511 3.998869 5.359213 3.534576 4.736648 7.190830 1.826258 0.000000 2.471773 3.388259 2.985801 3.754486 3.261973 8.238507 6.859581 5.623454 6.840503 3.699607 4.713600 5.689051 3.814230 4.900650 1.098293 8.655019 7.333187 7.671571 6.226514 6.589141 5.071464 6.629763 3.071806 5.398723 8.911654 1.830083 1.831432 0.000000 7.693872 8.869632 9.219464 6.474709 7.975041 2.189444 4.271769 5.295006 2.811883 7.092615 5.939329 6.019576 7.621464 7.162595 7.584017 1.118262 4.711359 4.500485 3.076915 2.701687 5.816331 5.934669 8.895965 7.862874 2.596342 7.659315 6.734760 8.547551 0.000000 8.513504 9.866761 9.970509 7.147369 8.670420 2.118988 4.604614 5.923162 3.425146 7.850460 6.536378 6.841770 8.542076 8.109514 8.758031 1.104507 4.659071 4.769146 3.699254 3.824557 6.210760 6.745166 9.658522 8.886619 2.391876 8.867299 7.987986 9.745275 1.799648 0.000000 6.934428 8.764871 8.342668 5.504523 7.335985 2.116033 4.146002 5.179034 2.767683 6.690626 5.469328 6.245362 7.526994 7.346852 7.217098 1.105692 4.212221 4.700526 2.506555 3.232933 5.027149 6.418928 8.329866 8.223064 2.985305 7.245160 6.548891 8.249896 1.792652 1.782445 0.000000 4.983184 0.988059 5.728991 6.086845 3.748314 8.429748 6.251629 4.746550 6.994283 3.250787 4.439485 3.972965 1.996074 2.572632 4.559145 9.382143 6.821067 6.602344 6.941832 6.717031 5.377051 4.698209 3.269088 2.427290 8.705326 5.617026 4.256919 4.036080 9.343314 10.398694 9.395505 0.000000 0.5842158 0.2673379 0.2013188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7782 LenP2D= 24769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.38D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1122.02134347899 -1122.00129255807 0.020050920929 -1122.45254762163 -0.451255063565 -1122.52317490222 -0.070627280593 -1122.63635989615 -0.113184993930 -1122.64114426696 -0.004784370805 -1122.64215000539 -0.001005738434 -1122.64249743505 -0.000347429655 -1122.64251678265 -0.000019347601 -1122.64251875836 -0.000001975715 -1122.64232097300 0.000197785361 -1122.64232126454 -0.000000291538 -1122.64232118167 0.000000082866 -1122.64232129014 -0.000000108463 -1122.64232129465 -0.000000004513 -1122.64232129501 -0.000000000357 -1122.64232129509 -0.000000000084 -1122.64232129510 -0.000000000010 -1122.64232130 18 1.120240722273e+03 -5.188700745302e+03 1.670297371899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12540974e-01 2.62962859e+00 -1.64795007e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034118870 0.108216895 -0.038902339 0.037568693 -0.006228658 0.000615730 0.125469510 -0.086037106 0.089095800 -0.158298487 -0.074187242 -0.032472417 -0.013343196 0.044442808 0.022888360 0.003246979 -0.006858746 0.009051527 -0.006381223 -0.003056862 0.006504356 -0.010503623 -0.003721002 0.003713083 0.003351669 0.003158199 0.008215711 0.014650039 -0.017919533 0.011569161 -0.003456235 -0.002177289 0.001705683 0.000425810 0.008354729 -0.006055284 -0.022076173 0.007617045 -0.003127763 -0.009576142 0.004669331 -0.001098909 0.016523044 0.009813076 -0.040982000 -0.010113393 -0.005675020 0.002889146 -0.002234368 -0.005983262 0.002178087 -0.006120461 0.004675674 -0.000795923 0.002501112 -0.005079304 -0.000540127 0.005322029 0.008021932 -0.013134685 0.002169047 -0.003200248 0.002271128 -0.005674279 0.002494607 -0.000198742 0.002453276 -0.006558495 0.000800221 0.002825841 0.007230496 -0.003927200 -0.005664442 0.006698622 0.006742731 0.001569020 -0.004521104 -0.003835354 -0.002850360 0.004330653 -0.001550264 0.003051442 0.003407221 0.000895655 -0.000910549 0.002651338 -0.016122457 -0.006566640 -0.003397390 0.000883851 0.004271102 -0.003750228 -0.000691536 0.004252087 0.012568862 -0.006585228 0.158298487 0.030052915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.71896673310 -1122.71897660043 -0.000009867330 -1122.71897199146 0.000004608969 -1122.71897671864 -0.000004727178 -1122.71897692585 -0.000000207211 -1122.71897692952 -0.000000003673 -1122.71897693078 -0.000000001254 -1122.71897693084 -0.000000000063 -1122.71897693082 0.000000000018 -1122.71897693 9 1.118201407120e+03 -5.105864117486e+03 1.630612395272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.294291 -18.821320 -18.767887 -18.767397 -14.036465 -13.977951 -9.988688 -9.959449 -9.952000 -9.928820 -9.924178 -9.923113 -9.919079 -9.915067 -9.908235 -9.901528 -7.885738 -5.905750 -5.903442 -5.903166 -0.996997 -0.973932 -0.883143 -0.851254 -0.816996 -0.784122 -0.716929 -0.711812 -0.680396 -0.659007 -0.604417 -0.595567 -0.577297 -0.553517 -0.539483 -0.512953 -0.471018 -0.466913 -0.438200 -0.432979 -0.429391 -0.425147 -0.420075 -0.407280 -0.398732 -0.387940 -0.387116 -0.382016 -0.379569 -0.360597 -0.352925 -0.336497 -0.328298 -0.323374 -0.312632 -0.300472 -0.298711 -0.276151 -0.259120 -0.244420 -0.241973 -0.240030 -0.222488 -0.200644 -0.163773 -0.111418 -0.050554 -0.045731 -0.028274 -0.016217 0.005876 0.022400 0.062667 0.067673 0.081048 0.086004 0.098676 0.106234 0.112517 0.119568 0.130871 0.138181 0.141098 0.143950 0.153616 0.158373 0.163366 0.166144 0.172553 0.183360 0.189352 0.192963 0.205568 0.221985 0.227074 0.229557 0.232343 0.236359 0.249098 0.252831 0.268922 0.278810 0.283371 0.302698 0.313563 0.318319 0.333531 0.342300 0.348646 0.356647 0.367394 0.368778 0.384728 0.387949 0.399819 0.404978 0.406604 0.418894 0.432143 0.445783 0.452092 0.463706 0.472425 0.493141 0.509375 0.518415 0.533724 0.549142 0.563437 0.568115 0.589026 0.604266 0.621865 0.633726 0.642424 0.674934 0.684015 0.686358 0.693594 0.710156 0.725927 0.743593 0.758499 0.769936 0.779889 0.809203 0.811039 0.840797 0.851644 0.860774 0.878086 0.899286 0.916603 0.930759 0.947238 0.953795 0.964224 0.992138 1.019939 1.037793 1.046002 1.066360 1.072030 1.075879 1.089345 1.111581 1.122748 1.136838 1.152262 1.174473 1.195571 1.205009 1.301801 1.342720 1.358791 1.416672 1.453311 1.496689 1.549581 1.714295 5.065127 5.071737 5.085278 7.281605 22.292907 22.502952 22.517337 22.542707 22.572573 22.598396 22.645531 22.666699 22.693162 22.774134 31.496572 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74109 1.22731 0.97824 1.00533 1.15807 0.56048 1.79617 1.79720 1.79659 0.20799 0.21003 0.20994 0.70166 0.69025 0.68801 0.24590 0.49081 0.49128 1.13228 0.85949 0.94324 0.90130 1.07640 1.10154 1.28288 0.34847 0.32020 0.49520 1.13288 0.85889 0.98106 1.01980 0.87898 1.16439 1.21226 0.32545 0.46807 0.49579 1.13287 0.85891 0.97986 1.01969 0.92183 1.09151 1.24635 0.33826 0.42889 0.51274 1.15974 0.83043 0.85795 0.91619 0.95696 0.92275 1.04817 0.15645 0.22754 0.47468 1.15934 0.83108 0.83378 0.74108 0.90716 0.96291 1.17555 0.11364 0.13244 0.43372 1.17425 0.81415 0.72196 0.69182 0.86707 0.90570 0.90715 0.13789 0.15754 0.18018 1.17440 0.81399 0.75456 0.39657 0.90903 0.88282 0.78975 -0.18495 -0.19675 0.12291 1.17437 0.81426 0.73402 0.61743 0.81606 0.90470 0.89519 0.07558 0.16791 0.17172 1.17432 0.81400 0.75489 0.36794 0.88835 0.86266 0.84449 -0.04069 -0.00097 0.12131 1.17438 0.81391 0.75281 0.57837 0.90333 0.91670 0.79353 0.07469 0.24664 0.22597 1.17440 0.81404 0.75226 0.56471 0.92030 0.89625 0.78866 0.16529 0.12984 0.22111 1.17443 0.81390 0.76898 0.35408 0.77137 0.92648 0.83580 -0.00329 0.04179 0.17332 1.17432 0.81413 0.74421 0.52871 0.90770 0.90115 0.82890 0.03536 0.15964 0.25270 1.17432 0.81425 0.73594 0.79438 0.97058 0.95335 0.75564 0.20738 0.21473 0.13114 1.17429 0.81444 0.73328 0.68077 0.93459 0.85540 0.88436 0.22708 0.14694 0.17526 0.50928 0.25249 0.51416 0.29207 0.51493 0.24650 0.51244 0.29802 0.50809 0.19730 0.51551 0.24662 0.48715 0.19593 0.51250 0.26538 0.50690 0.24295 0.50084 0.20772 0.50128 0.22244 0.50150 0.22703 0.51097 0.30068 0.51293 0.26501 0.51255 0.25396 0.48019 0.15073 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H 1.003657 -0.460995 -0.537572 -0.530907 -0.550855 -0.290699 -0.557698 0.537671 -0.371259 0.213712 -0.480339 -0.426859 0.143134 -0.346820 -0.751715 -0.626414 0.238228 0.193763 0.238571 0.189544 0.294617 0.237869 0.316921 0.222119 0.250150 0.291447 0.276270 0.271465 0.188353 0.222065 0.233497 0.369080 0.00000 -7.26867826e-01 2.68696544e+00 -2.04200124e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8475 6.8296 -5.1902 8.7747 -102.5533 -103.2096 -103.7341 13.2741 -7.8242 3.1204 0.6124 -0.0440 -0.5684 13.2741 -7.8242 3.1204 -128.8352 126.7939 -9.8262 -21.6036 81.0185 -52.9518 -0.6241 6.2256 -32.3941 5.6889 -4604.0755 -1852.8426 -474.8509 240.2980 -65.1339 221.2437 -95.9565 -83.7368 -49.5703 -1118.0806 -857.6255 -402.3945 55.8389 -69.5499 -5.6087 0 -1122.7189769 5.72E-9 1.984E-5 0.4552913,-0.0326782,-0.4226131,9.868933,-5.817098,2.3199744 C01 [X(C10H16N2O3S1)] -0.7268678 2.6869654 -2.0420012 @ -0.000042768 -0.000045352 -0.000018526 0.000031901 -0.000010599 -0.000015453 0.000012701 -0.000006020 -0.000000848 0.000041594 0.000029412 0.000006358 -0.000068604 0.000034956 -0.000013057 0.000006051 0.000009147 -0.000021232 0.000015665 0.000025745 0.000021544 -0.000015272 -0.000014678 0.000007597 -0.000015127 -0.000014184 -0.000015079 0.000096087 0.000006724 0.000019037 -0.000050887 0.000014034 -0.000007182 0.000013551 -0.000013405 -0.000013020 -0.000051831 -0.000005259 0.000001027 0.000008288 0.000003567 -0.000010873 0.000018370 -0.000039642 -0.000004939 0.000003820 0.000007628 0.000018452 0.000000489 -0.000003353 -0.000007574 -0.000002259 -0.000003504 0.000000058 -0.000001329 0.000004188 0.000003900 0.000000032 0.000002851 0.000002531 0.000014752 -0.000000923 0.000007330 0.000000874 0.000005481 0.000001389 0.000009432 -0.000017331 0.000015653 -0.000002329 -0.000001708 0.000002596 0.000002899 -0.000005029 0.000003596 -0.000003226 0.000004192 0.000007964 -0.000000457 0.000005578 0.000002568 -0.000014534 0.000015859 0.000006853 -0.000000154 0.000001723 -0.000000600 -0.000001177 0.000003734 -0.000002140 -0.000002402 0.000000437 -0.000000456 -0.000004151 0.000005733 0.000002528 228.1835999999999 AuxInfo=1/0/N:16,15,12,14,7,9,11,8,10,13,6,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:32SOO1O1NNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s5;s8s10;s8;s2s10;s12s13;s1;s6;s7;s7;s9;s9;s11;s12;s5;s14;s6;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000146762 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H16N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1835999999999 0 1 AuxInfo=1/0/N:16,15,12,14,7,9,11,8,10,13,6,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:32SOO1O1NNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s5;s8s10;s8;s2s10;s12s13;s1;s6;s7;s7;s9;s9;s11;s12;s5;s14;s6;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24229.inp" -scrdir="/scratch/" chk=000146762-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000033 0.068075 0.030172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.178478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.3313034127 200 460 200 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:16,15,12,14,7,9,11,8,10,13,6,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:32SOO1O1NNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s5;s8s10;s8;s2s10;s12s13;s1;s6;s7;s7;s9;s9;s11;s12;s5;s14;s6;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.035211 0.000000 1.621966 4.810619 0.000000 1.622088 5.154578 2.841603 0.000000 1.952495 2.767868 2.850809 2.873041 0.000000 7.032753 7.917281 8.556255 5.862113 6.866507 0.000000 5.748259 5.772315 7.262381 5.030549 5.001824 2.487080 0.000000 4.748681 4.253647 6.239476 4.427887 3.760935 3.841209 1.520142 0.000000 5.781001 6.473225 7.353892 4.792673 5.551277 1.474492 1.550194 2.548435 0.000000 2.856395 2.401905 4.114975 3.340239 1.418521 5.918417 3.858086 2.470187 4.539282 0.000000 3.471309 3.705511 4.895901 3.259229 2.457562 4.576051 2.545370 1.415262 3.270040 1.417777 0.000000 5.395716 3.759572 6.838597 5.404885 4.246633 4.787018 2.563568 1.419195 3.516562 2.828641 2.434693 0.000000 3.861120 1.411153 5.007584 4.568714 2.478072 6.552232 4.364911 2.845358 5.126988 1.428941 2.451587 2.437540 0.000000 5.045213 2.489256 6.326975 5.476431 3.762003 6.084314 3.867997 2.470722 4.722289 2.462658 2.828711 1.414629 1.407812 0.000000 1.928557 3.821976 2.883718 2.854371 3.110874 7.344167 6.178167 5.093086 5.996498 3.444140 4.176570 5.367912 3.847740 4.840060 0.000000 7.502094 8.841607 8.991286 6.186891 7.690488 1.474517 3.837290 5.027068 2.484303 6.864115 5.597431 5.948911 7.542621 7.157622 7.674363 0.000000 5.884918 6.258759 7.292450 5.053715 5.095338 2.668297 1.105585 2.176835 2.155884 4.146047 2.763306 3.380788 4.883524 4.582093 6.631617 4.033783 0.000000 6.749504 6.267744 8.265777 6.113403 5.871058 2.734648 1.108471 2.165668 2.180665 4.624189 3.437436 2.669592 4.866090 4.076110 7.055519 4.146943 1.780428 0.000000 4.958381 6.299876 6.495272 3.812274 5.003154 2.100851 2.178935 2.781178 1.107566 4.215723 2.996317 3.933629 5.036645 4.934848 5.300158 2.688967 2.496984 3.091110 0.000000 5.935429 6.297824 7.551313 5.109353 5.781678 2.177480 2.190913 2.772862 1.121011 4.678350 3.622838 3.341333 5.010871 4.463339 5.785448 2.831432 3.085795 2.546747 1.785761 0.000000 3.324312 4.558959 4.672933 2.721502 2.652806 4.398341 2.766955 2.188486 3.278624 2.158121 1.094885 3.437704 3.433084 3.923072 4.403142 5.323468 2.625166 3.802051 2.745759 3.883068 0.000000 6.448202 4.653332 7.916058 6.370076 5.342568 4.754629 2.771503 2.178419 3.680255 3.924726 3.429363 1.096140 3.426655 2.171479 6.304810 5.938664 3.676936 2.433911 4.354567 3.374856 4.349305 0.000000 2.416953 2.320531 2.848453 3.692904 1.037828 7.827557 5.870106 4.525080 6.475596 2.063051 3.340682 4.755764 2.586509 3.982056 3.276107 8.663233 6.012791 6.662423 5.974890 6.618854 3.663114 5.832561 0.000000 5.920350 2.761990 7.119100 6.471975 4.653378 6.893772 4.745335 3.461772 5.576071 3.459781 3.926356 2.183016 2.179693 1.097706 5.492754 7.952362 5.516452 4.766597 5.884607 5.182851 5.020677 2.500459 4.695051 0.000000 7.827548 8.285853 9.372863 6.754693 7.484904 1.028798 2.691041 4.124720 2.087040 6.418981 5.090152 4.862544 6.894714 6.236721 8.075711 2.092763 2.943984 2.502202 2.977114 2.546351 5.054113 4.606034 8.406611 6.941235 0.000000 2.459034 4.909596 3.136491 3.042521 4.035917 7.673995 6.825368 5.896220 6.423861 4.437923 5.001714 6.263950 4.919525 5.844303 1.098849 7.801997 7.259486 7.737174 5.633587 6.195644 5.076580 7.155586 4.243734 6.492097 8.471412 0.000000 2.473536 3.596373 3.772088 3.003625 3.206935 6.520411 5.357465 4.296907 5.137068 3.063366 3.613310 4.491373 3.329813 4.079292 1.098406 6.889026 5.938867 6.168800 4.558028 4.813511 3.998869 5.359212 3.534576 4.736648 7.190830 1.826259 0.000000 2.471773 3.388259 2.985801 3.754486 3.261973 8.238508 6.859581 5.623454 6.840503 3.699607 4.713599 5.689050 3.814230 4.900650 1.098293 8.655019 7.333188 7.671571 6.226514 6.589141 5.071464 6.629762 3.071805 5.398723 8.911654 1.830084 1.831432 0.000000 7.693872 8.869633 9.219465 6.474710 7.975041 2.189444 4.271769 5.295006 2.811883 7.092616 5.939330 6.019576 7.621465 7.162596 7.584017 1.118262 4.711359 4.500485 3.076915 2.701688 5.816331 5.934670 8.895965 7.862875 2.596342 7.659315 6.734760 8.547552 0.000000 8.513503 9.866761 9.970509 7.147370 8.670420 2.118988 4.604614 5.923162 3.425145 7.850460 6.536378 6.841770 8.542077 8.109514 8.758031 1.104507 4.659071 4.769146 3.699254 3.824557 6.210760 6.745166 9.658522 8.886618 2.391876 8.867300 7.987986 9.745276 1.799648 0.000000 6.934427 8.764872 8.342668 5.504523 7.335984 2.116033 4.146002 5.179034 2.767683 6.690626 5.469328 6.245361 7.526994 7.346853 7.217098 1.105691 4.212221 4.700526 2.506556 3.232933 5.027149 6.418928 8.329866 8.223064 2.985305 7.245160 6.548890 8.249896 1.792652 1.782446 0.000000 4.983185 0.988059 5.728992 6.086846 3.748316 8.429749 6.251630 4.746551 6.994284 3.250788 4.439485 3.972966 1.996074 2.572632 4.559145 9.382144 6.821068 6.602344 6.941833 6.717031 5.377051 4.698209 3.269088 2.427290 8.705326 5.617027 4.256919 4.036080 9.343315 10.398694 9.395506 0.000000 C10H16N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1835999999999 AuxInfo=1/0/N:16,15,12,14,7,9,11,8,10,13,6,5,2,3,4,1/E:(14,15)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:32SOO1O1NNCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s7;s6s7;s5;s8s10;s8;s2s10;s12s13;s1;s6;s7;s7;s9;s9;s11;s12;s5;s14;s6;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5842157 0.2673379 0.2013187 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43748 LenC2= 7782 LenP2D= 24769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.38D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1122.06384258899 -1121.46517982615 0.598662762840 -1122.27151018175 -0.806330355597 -1122.49220190049 -0.220691718748 -1122.62130770517 -0.129105804673 -1122.69953176614 -0.078224060975 -1122.71144117760 -0.011909411457 -1122.71850371834 -0.007062540738 -1122.71883366107 -0.000329942729 -1122.71887376275 -0.000040101681 -1122.71887964695 -0.000005884209 -1122.71899503565 -0.000115388700 -1122.71899447482 0.000000560838 -1122.71899528044 -0.000000805625 -1122.71899532459 -0.000000044151 -1122.71899544937 -0.000000124776 -1122.71899546271 -0.000000013343 -1122.71899546408 -0.000000001367 -1122.71899546414 -0.000000000064 -1122.71899546414 0.000000000006 -1122.71899546 20 1.118201294431e+03 -5.105863880486e+03 1.630612287178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084733. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.86D-15 1.01D-09 XBig12= 5.43D+02 1.42D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.86D-15 1.01D-09 XBig12= 3.58D+02 5.51D+00. 96 vectors produced by pass 2 Test12= 8.86D-15 1.01D-09 XBig12= 1.11D+00 1.87D-01. 96 vectors produced by pass 3 Test12= 8.86D-15 1.01D-09 XBig12= 4.86D-04 2.06D-03. 62 vectors produced by pass 4 Test12= 8.86D-15 1.01D-09 XBig12= 9.17D-08 4.25D-05. 8 vectors produced by pass 5 Test12= 8.86D-15 1.01D-09 XBig12= 7.85D-12 3.37D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.01D-09 XBig12= 1.79D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 457 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.584 18.542 186.111 -6.352 8.917 115.311 444.872 54.306 393.095 -5.292 40.602 217.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1739.100S 2017-07-20T15:05:30.000+02:00 -88.29429 -18.82132 -18.76789 -18.76740 -14.03648 -13.97795 -9.98869 -9.95946 -9.95200 -9.92883 -9.92418 -9.92312 -9.91908 -9.91507 -9.90823 -9.90153 -7.88574 -5.90575 -5.90344 -5.90317 -0.99699 -0.97393 -0.88315 -0.85126 -0.81699 -0.78412 -0.71693 -0.71181 -0.68040 -0.65901 -0.60442 -0.59557 -0.57730 -0.55352 -0.53948 -0.51295 -0.47102 -0.46691 -0.43820 -0.43298 -0.42939 -0.42515 -0.42007 -0.40728 -0.39873 -0.38794 -0.38712 -0.38202 -0.37957 -0.36060 -0.35292 -0.33650 -0.32830 -0.32337 -0.31263 -0.30047 -0.29871 -0.27615 -0.25912 -0.24442 -0.24198 -0.24004 -0.22249 -0.20064 -0.16377 -0.11142 -0.05056 -0.04573 -0.02827 -0.01621 0.00587 0.02239 0.06266 0.06767 0.08104 0.08600 0.09868 0.10623 0.11252 0.11957 0.13086 0.13817 0.14110 0.14394 0.15361 0.15837 0.16336 0.16614 0.17255 0.18335 0.18935 0.19295 0.20556 0.22197 0.22707 0.22954 0.23233 0.23635 0.24909 0.25284 0.26892 0.27880 0.28329 0.30270 0.31355 0.31832 0.33352 0.34230 0.34864 0.35664 0.36737 0.36878 0.38471 0.38792 0.39978 0.40492 0.40660 0.41892 0.43217 0.44577 0.45205 0.46370 0.47242 0.49316 0.50936 0.51840 0.53371 0.54916 0.56345 0.56813 0.58904 0.60427 0.62187 0.63372 0.64243 0.67494 0.68400 0.68636 0.69361 0.71016 0.72594 0.74360 0.75850 0.76994 0.77988 0.80917 0.81104 0.84080 0.85163 0.86077 0.87808 0.89928 0.91660 0.93075 0.94723 0.95380 0.96423 0.99213 1.01994 1.03779 1.04600 1.06636 1.07203 1.07588 1.08934 1.11156 1.12274 1.13684 1.15223 1.17446 1.19557 1.20500 1.30179 1.34273 1.35878 1.41667 1.45329 1.49669 1.54959 1.71431 5.06512 5.07173 5.08529 7.28160 22.29290 22.50295 22.51734 22.54271 22.57257 22.59840 22.64553 22.66670 22.69316 22.77413 31.49657 31.50062 41.41055 41.43339 41.49621 191.50198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H 1.003674 -0.460987 -0.537566 -0.530913 -0.550875 -0.290628 -0.557759 0.537684 -0.371243 0.213735 -0.480444 -0.426760 0.143175 -0.346862 -0.751742 -0.626498 0.238228 0.193765 0.238565 0.189524 0.294615 0.237847 0.316947 0.222119 0.250142 0.291451 0.276289 0.271474 0.188370 0.222078 0.233519 0.369080 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N N C C C C C C C C C C 1.003674 -0.091907 -0.537566 -0.530913 -0.233929 -0.040486 -0.125766 0.537684 0.056846 0.213735 -0.185830 -0.188913 0.143175 -0.124743 0.087472 0.017468 0.00000 7.91801066e-01 2.53850421e+00 2.20135233e+00 2.17584203e+02 1.85424453e+01 1.86110580e+02 -6.35240624e+00 8.91708888e+00 1.15311103e+02 -7.6679 -0.0016 -0.0008 -0.0008 2.7620 4.9554 15.0525 28.4740 40.1109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2915 28.1273 40.0582 53.9749 76.2467 81.4259 102.4756 136.8212 148.4971 161.1976 174.5563 186.2567 229.5858 244.8736 259.8534 276.4908 305.6323 329.2978 338.6577 346.8040 356.7058 393.1507 417.1712 456.2752 476.2464 525.0707 552.8235 581.3416 618.6144 659.3953 720.9681 750.2934 758.5829 797.3274 806.4454 814.7426 847.6779 900.4201 909.8308 933.7732 950.1847 960.8566 969.6666 1013.8417 1020.8144 1040.7592 1078.7919 1107.0171 1126.6470 1155.0481 1159.9686 1166.4083 1211.2556 1217.0292 1257.8207 1260.2131 1275.1941 1290.3444 1296.3960 1322.4238 1363.8937 1394.6345 1407.2549 1415.5587 1432.3065 1436.7566 1448.7622 1467.3226 1476.0783 1489.9144 1493.8243 1497.9801 1589.9876 1611.1356 2843.8842 2871.9228 2982.5869 3008.6980 3016.0266 3031.1524 3052.7545 3076.0649 3114.6684 3143.0337 3161.4074 3181.8620 3186.0090 3380.3550 3445.3768 3602.4050 3.7264 4.7705 4.6580 4.3394 4.5802 1.8363 2.6380 4.1438 1.1245 4.9249 5.1764 5.9589 1.6087 2.6780 3.3008 3.8496 3.6905 6.8685 3.2327 1.2782 4.0464 5.9841 3.4736 3.3648 3.7276 4.0603 8.2557 6.0125 3.3871 1.4566 4.0285 3.9546 4.5481 1.2782 1.3342 6.2608 1.6825 2.1125 1.5920 1.3685 2.6708 1.3585 2.1466 2.0256 2.3380 2.3248 2.0003 1.2811 1.6617 1.2540 2.1996 2.6918 1.4952 1.4402 1.5943 2.9162 1.1739 1.1532 1.6559 1.3387 1.3620 5.3825 1.0585 1.0612 3.1148 1.1466 1.2091 1.0673 1.1010 1.0809 2.7214 1.0743 6.5126 6.5436 1.0710 1.0567 1.0636 1.0846 1.0748 1.0239 1.1007 1.0999 1.0881 1.0957 1.0929 1.1075 1.1079 1.0746 1.0744 1.0663 0.0004 0.0022 0.0044 0.0074 0.0157 0.0072 0.0163 0.0457 0.0146 0.0754 0.0929 0.1218 0.0500 0.0946 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